# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c31567a8-fc75-4063-b084-e74771972c81/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for KEr(SO4)2 / P2_1/c (14) / materials id 18555](https://mdr.nims.go.jp/datasets/a81ab623-f77e-4c97-8e99-4948fb682abf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>   8</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   8</c><c>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/POSCAR-unitcell O S K Er   1.0     5.4204069300000004    0.0000000000000000   -0.0003914100000000     0.0000000000000000   13.3224432999999998    0.0000000000000000    -4.9127720300000002    0.0000000000000000    8.7313637899999996 O S K Er  32   8   4   4Direct   0.0624687600000000  0.9668230799999999  0.8085300700000000   0.9375312400000000  0.4668230800000000  0.6914699300000000   0.9375312400000000  0.0331769200000000  0.1914699300000000   0.0624687600000000  0.5331769200000001  0.3085300700000000   0.0236454500000000  0.6204434900000000  0.5094419000000000   0.9763545500000000  0.1204434900000000  0.9905581000000000   0.9763545500000000  0.3795565100000000  0.4905581000000000   0.0236454500000000  0.8795565100000000  0.0094419000000000   0.4811754500000000  0.9010275700000000  0.0266437100000000   0.5188245500000002  0.4010275700000000  0.4733562900000000   0.5188245500000002  0.0989724300000000  0.9733562900000000   0.4811754500000000  0.5989724300000000  0.5266437100000000   0.1424427400000000  0.7875076300000000  0.8403708900000000   0.8575572600000000  0.2875076300000000  0.6596291100000000   0.8575572600000000  0.2124923700000000  0.1596291100000000   0.1424427400000000  0.7124923700000000  0.3403708900000000   0.5875393099999999  0.7672257500000000  0.2648446500000000   0.4124606900000000  0.2672257500000000  0.2351553500000000   0.4124606900000000  0.2327742500000000  0.7351553500000000   0.5875393099999999  0.7327742500000001  0.7648446500000000   0.7411528600000000  0.7107765600000000  0.0398700100000000   0.2588471400000000  0.2107765600000000  0.4601299900000000   0.2588471400000000  0.2892234400000000  0.9601299900000000   0.7411528600000000  0.7892234400000000  0.5398700100000000   0.3841886600000000  0.8975640000000000  0.3536288900000000   0.6158113400000000  0.3975640000000000  0.1463711100000000   0.6158113400000000  0.1024360000000000  0.6463711100000000   0.3841886600000000  0.6024360000000000  0.8536288900000000   0.8672223100000001  0.9069172700000000  0.3983079000000000   0.1327776900000000  0.4069172700000000  0.1016921000000000   0.1327776900000000  0.0930827300000000  0.6016921000000000   0.8672223100000001  0.5930827300000000  0.8983079000000000   0.1765282100000000  0.8838583100000000  0.9213126000000000   0.8234717900000000  0.3838583100000000  0.5786874000000000   0.8234717900000000  0.1161416900000000  0.0786874000000000   0.1765282100000000  0.6161416900000001  0.4213126000000000   0.6420153900000001  0.6625362200000000  0.8902592499999999   0.3579846100000000  0.1625362200000000  0.6097407500000001   0.3579846100000000  0.3374637800000000  0.1097407500000000   0.6420153900000001  0.8374637800000000  0.3902592500000000   0.4149466300000000  0.9125035800000000  0.6602071100000000   0.5850533700000000  0.4125035800000000  0.8397928900000000   0.5850533700000000  0.0874964200000000  0.3397928900000000   0.4149466300000000  0.5874964200000000  0.1602071100000000   0.9119119000000000  0.6505978200000000  0.6909350400000001   0.0880881000000000  0.1505978200000000  0.8090649599999999   0.0880881000000000  0.3494021800000000  0.3090649600000000   0.9119119000000000  0.8494021800000000  0.1909350400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     4     1     2 0.000 0.000 0.000